compound 19b [PMID: 37058391]   Click here for help

GtoPdb Ligand ID: 12610

Compound class: Synthetic organic
Comment: This compound is an inhibitor of FKBP prolyl isomerase 5 (FKBP5, previously known as FKBP51) [1]. It has a novel selectivity motif, compared to previously identified inhibitor tools (e.g., SAFit1/SAFit2). Compound 19b is proposed as an investigative tool for the study of neuropathic pain in animal models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 0
Rotatable bonds 20
Topological polar surface area 139.76
Molecular weight 837.42
XLogP 3.94
No. Lipinski's rules broken 3
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Isomeric SMILES COC=1C=C(C=CC1OC)CC[C@@H](C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)[C@@H]4N(CCCC4)C([C@H](C5=CC(=C(C(=C5)OC)OC)OC)C=6SC(=CC6)Cl)=O
InChI InChI=1S/C44H53ClN2O10S/c1-50-35-15-13-29(25-36(35)51-2)12-14-34(30-9-8-10-32(26-30)56-24-21-46-19-22-55-23-20-46)57-44(49)33-11-6-7-18-47(33)43(48)41(39-16-17-40(45)58-39)31-27-37(52-3)42(54-5)38(28-31)53-4/h8-10,13,15-17,25-28,33-34,41H,6-7,11-12,14,18-24H2,1-5H3/t33-,34+,41-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 479821400
PubChem CID 167993666
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UniChem Connectivity Search for chemical match using the InChIKey YNEIEJWJOCHOPA-PURUWSQVSA-N